Graphical Abstract:

Abstract:

Computer-Aided Drug Designing (CADD) has gained a wide popularity among biologists
and chemists as a part of interdisciplinary drug discovery approach. It plays a vital role in the
discovery, design and analysis of drugs in pharmaceutical industry. It is extensively used to reduce
cost, time and speed up the early stage development of biologically new active molecules.

In the current review we presented a brief review of CADD, merits and demerits, DNA, protein and
enzyme as targets, types of CADD: Structure Based Drug Designing (SBDD), Ligand Based Drug
Designing (LBDD), Pharmacophore based drug designing (PBDD) and Fragment Based Drug Designing
(FBDD), theory behind the types of CADD and their applications. The review also focuses
on the in-silico pharmokinetic, pharmacodynamic and toxicity filters or predictions that play a major
role in identifying the drug like molecules. Currently in pharmaceutical sciences computational
tools and software are exhibiting imperative role in the different stages of drug discovery hence the
review throws light on various commercial and freeware available for each step of CADD.

Abstract:Computer-Aided Drug Designing (CADD) has gained a wide popularity among biologists
and chemists as a part of interdisciplinary drug discovery approach. It plays a vital role in the
discovery, design and analysis of drugs in pharmaceutical industry. It is extensively used to reduce
cost, time and speed up the early stage development of biologically new active molecules.

In the current review we presented a brief review of CADD, merits and demerits, DNA, protein and
enzyme as targets, types of CADD: Structure Based Drug Designing (SBDD), Ligand Based Drug
Designing (LBDD), Pharmacophore based drug designing (PBDD) and Fragment Based Drug Designing
(FBDD), theory behind the types of CADD and their applications. The review also focuses
on the in-silico pharmokinetic, pharmacodynamic and toxicity filters or predictions that play a major
role in identifying the drug like molecules. Currently in pharmaceutical sciences computational
tools and software are exhibiting imperative role in the different stages of drug discovery hence the
review throws light on various commercial and freeware available for each step of CADD.